MMsINC Database Search


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MMsINC code: MMs00692973

Type: Neutral
Formula: C₁₁H₁₆O

SMILES:

OC(C(C)C)c1ccc(cc1)C

InChI:

InChI=1/C11H16O/c1-8(2)11(12)10-6-4-9(3)5-7-10/h4-8,11-12H,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1448 kcal/mol

Physical Properties
Molecular Weight: 164.248 g/mol	logS: -2.36057	SlogP: 2.77992	Reactive groups: 0

Topological Properties
Globularity: 0.0978199	Sterimol/B1: 3.02556	Sterimol/B2: 3.35957	Sterimol/B3: 3.89619
Sterimol/B4: 4.10084	Sterimol/L: 12.0097

Surface and Volume Properties
Accessible surface: 379.744	Positive charged surface: 239.79	Negative charged surface: 139.954	Volume: 187
Hydrophobic surface: 310.479	Hydrophilic surface: 69.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.